1-ethyl-4-{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 756409
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN1CCN(CC1)CC)CC(C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1
• InChI: InChI=1S/C19H34N4O3S/c1-4-21-7-9-22(10-8-21)14-17-12-20-19(23(17)13-16(2)3)27(24,25)15-18-6-5-11-26-18/h12,16,18H,4-11,13-15H2,1-3H3
• InChIKey: LYMGTOHHFGUKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}piperazine
• 别名: 1-ethyl-4-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.208723
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21695222
• LogD (pH = 7.4): 1.3966533
• Log P: 1.4834173
• 摩尔折射率: 108.1076 cm^3
• 极化性: 42.98191 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: 0.29
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6